(3aR,6aS)-5-[5-(methoxymethyl)furan-2-carbonyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 422795
• 分子式: C14H16N2O6
• 平均质量: 308.28664
• 单一同位素质量: 308.10083624
• SMILES: [C@]12([C@@H](CN(C(=O)c3oc(cc3)COC)C1)C(=O)NC2)C(=O)O
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C14H16N2O6/c1-21-5-8-2-3-10(22-8)12(18)16-4-9-11(17)15-6-14(9,7-16)13(19)20/h2-3,9H,4-7H2,1H3,(H,15,17)(H,19,20)/t9-,14+/m0/s1
• InChIKey: BJVLLEYHNUOWGQ-LKFCYVNXSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-[5-(methoxymethyl)furan-2-carbonyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-[5-(methoxymethyl)furan-2-carbonyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[5-(methoxymethyl)-2-furoyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9010005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1038134
• LogD (pH = 7.4): -4.712157
• Log P: -1.4990822
• 摩尔折射率: 73.2114 cm^3
• 极化性: 27.81516 Å^3
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.44
• 极化表面积: 109.08 Å^2
• 可自由旋转的化学键: 4